(2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine

C28H43FN2O — CID 176941803

IUPAC(2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine
SMILESC=C(OC1CCCCC1)C(=C\C=C/CCC)/C(/C=N/C)=C(\N=C(C)\C(F)=C/C)C(C)CC
InChIInChI=1S/C28H43FN2O/c1-8-11-12-16-19-25(23(6)32-24-17-14-13-15-18-24)26(20-30-7)28(21(4)9-2)31-22(5)27(29)10-3/h10,12,16,19-21,24H,6,8-9,11,13-15,17-18H2,1-5,7H3/b16-12-,25-19+,27-10+,28-26-,30-20+,31-22+
InChIKeyFHQKVPREKJQELS-QNPXZJCFSA-N
MW442.66 g/mol
LogP8.47
Rot. Bonds12

About (2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine

(2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine (PubChem CID 176941803) has the molecular formula C28H43FN2O and a molecular weight of 442.66 g/mol. Its IUPAC name is (2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine.

Molecular Properties

Compound Name(2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine
PubChem CID176941803
Molecular FormulaC28H43FN2O
Molecular Weight442.66 g/mol
Exact Mass442.34
IUPAC Name(2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine
SMILESC=C(OC1CCCCC1)C(=C\C=C/CCC)/C(/C=N/C)=C(\N=C(C)\C(F)=C/C)C(C)CC
InChIInChI=1S/C28H43FN2O/c1-8-11-12-16-19-25(23(6)32-24-17-14-13-15-18-24)26(20-30-7)28(21(4)9-2)31-22(5)27(29)10-3/h10,12,16,19-21,24H,6,8-9,11,13-15,17-18H2,1-5,7H3/b16-12-,25-19+,27-10+,28-26-,30-20+,31-22+
InChIKeyFHQKVPREKJQELS-QNPXZJCFSA-N
XLogP8.47
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine?
The IUPAC name of (2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine (CID 176941803) is (2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine.
What is the SMILES notation for (2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine?
The canonical SMILES for (2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine is C=C(OC1CCCCC1)C(=C\C=C/CCC)/C(/C=N/C)=C(\N=C(C)\C(F)=C/C)C(C)CC.
What is the InChIKey of (2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine?
The InChIKey is FHQKVPREKJQELS-QNPXZJCFSA-N. The full InChI is InChI=1S/C28H43FN2O/c1-8-11-12-16-19-25(23(6)32-24-17-14-13-15-18-24)26(20-30-7)28(21(4)9-2)31-22(5)27(29)10-3/h10,12,16,19-21,24H,6,8-9,11,13-15,17-18H2,1-5,7H3/b16-12-,25-19+,27-10+,28-26-,30-20+,31-22+.
What are the key properties of (2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine?
(2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine has a molecular weight of 442.66 g/mol, XLogP of 8.47, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5Z)-3-(1-cyclohexyloxyethenyl)-2-[1-[[(E)-3-fluoropent-3-en-2-ylidene]amino]-2-methylbutylidene]-N-methylnona-3,5-dien-1-imine is sourced from PubChem (CID 176941803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).